2-Amino-2-(naphthalen-1-yl)acetic acid

Introduction

CAS No. :	97611-60-4	MDL No. :	MFCD02662419
Formula :	C12H11NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SCDZHZMVNQDLCM-UHFFFAOYSA-N
M.W :	201.22	Pubchem ID :	2772352
Synonyms :		Chemical Name :	2-Amino-2-(naphthalen-1-yl)acetic acid

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.08
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	58.2
TPSA :	63.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.39
Log Po/w (XLOGP3) :	-0.45
Log Po/w (WLOGP) :	1.6
Log Po/w (MLOGP) :	-0.45
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	0.75

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.17
Solubility :	13.7 mg/ml ; 0.0683 mol/l
Class :	Very soluble
Log S (Ali) :	-0.41
Solubility :	77.6 mg/ml ; 0.386 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.14
Solubility :	0.145 mg/ml ; 0.000723 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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